ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7096285

Chemical ID:

7096285

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)ccc3c2oc(cc3=O)c4ccncc4

InChi [?]:

InChI=1/C18H11NO2/c20-16-11-17(13-7-9-19-10-8-13)21-18-14-4-2-1-3-12(14)5-6-15(16)18/h1-11H

InChi Info:

AuxInfo=1/0/N:1,2,6,3,7,8,17,21,18,20,13,5,16,4,9,14,12,10,19,15,11/E:(7,8)(9,10)/rA:21nCCCCCCCCCCOCCCOCCCNCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s9s13;d14;s12;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₁NO₂
All Atoms:	32
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	8.46209
Area:	450.105
Solvation:	-2.79052
Coulombic:	-22.1661

Bond Count [?]

All:	24
Single:	14
Double:	10
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	273.285
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	3.65
LogP (Chemaxon):	3.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value